(1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

C39H47ClN2O5S — CID 159682484

About (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

(1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (PubChem CID 159682484) has the molecular formula C39H47ClN2O5S and a molecular weight of 691.33 g/mol. Its IUPAC name is (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

Molecular Properties

• Compound Name: (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• PubChem CID: 159682484
• Molecular Formula: C39H47ClN2O5S
• Molecular Weight: 691.33 g/mol
• Exact Mass: 690.29
• IUPAC Name: (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• SMILES: CO[C@H]1/C=C/C[C@H](C)C[S@@](=O)(CC(=O)CC2CC2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@]1(CO3)C[C@@H]2C[C@@H]2c2cc(Cl)ccc21
• InChI: InChI=1S/C39H47ClN2O5S/c1-24-4-3-5-36(46-2)31-11-8-27(31)19-42-22-39(18-28-15-32(28)33-17-29(40)10-12-34(33)39)23-47-37-13-9-26(16-35(37)42)38(44)41-48(45,20-24)21-30(43)14-25-6-7-25/h3,5,9-10,12-13,16-17,24-25,27-28,31-32,36H,4,6-8,11,14-15,18-23H2,1-2H3/b5-3+/t24-,27-,28-,31+,32-,36-,39-,48+/m0/s1
• InChIKey: MVJLLLLAXSEDEU-XADDBRFESA-N
• XLogP: 7.60
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.33
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The IUPAC name of (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (CID 159682484) is (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

What is the SMILES notation for (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The canonical SMILES for (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is CO[C@H]1/C=C/C[C@H](C)C[S@@](=O)(CC(=O)CC2CC2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@]1(CO3)C[C@@H]2C[C@@H]2c2cc(Cl)ccc21.

What is the InChIKey of (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The InChIKey is MVJLLLLAXSEDEU-XADDBRFESA-N. The full InChI is InChI=1S/C39H47ClN2O5S/c1-24-4-3-5-36(46-2)31-11-8-27(31)19-42-22-39(18-28-15-32(28)33-17-29(40)10-12-34(33)39)23-47-37-13-9-26(16-35(37)42)38(44)41-48(45,20-24)21-30(43)14-25-6-7-25/h3,5,9-10,12-13,16-17,24-25,27-28,31-32,36H,4,6-8,11,14-15,18-23H2,1-2H3/b5-3+/t24-,27-,28-,31+,32-,36-,39-,48+/m0/s1.

What are the key properties of (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

(1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one has a molecular weight of 691.33 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,3S,3'R,6'R,7'S,7bS,8'E,11'S,13'R)-6-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-11'-methyl-13'-oxospiro[1,1a,2,7b-tetrahydrocyclopropa[a]naphthalene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is sourced from PubChem (CID 159682484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).